CID 10014963

Chembl368269

Structural Information

Molecular Formula
C11H15N5S
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)S)N)N)C
InChI
InChI=1S/C11H15N5S/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(17)6-4-7/h3-6,17H,1-2H3,(H4,12,13,14,15)
InChIKey
KQDGGWAGKKICKP-UHFFFAOYSA-N
Compound name
4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.10481 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11209 154.7
[M+Na]+ 272.09403 165.1
[M-H]- 248.09753 157.6
[M+NH4]+ 267.13863 170.1
[M+K]+ 288.06797 159.7
[M+H-H2O]+ 232.10207 146.8
[M+HCOO]- 294.10301 170.4
[M+CH3COO]- 308.11866 166.2
[M+Na-2H]- 270.07948 158.0
[M]+ 249.10426 153.7
[M]- 249.10536 153.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.